ON PARALLEL CALCULATION OF ENERGY BAND STRUCTURE

Abstract:

We propose a parallel method for calculating the energy band structure. Our method can be easily implemented and does not require high speed of communication between the processors. In practical application our method allows for linear increase of the speed of calculations with the number of processors. We also analyse the optimization algorithms for energy band structure. We conclude that the most suitable optimization methods for nonlocal empirical pseudopotential method (NEPM) is adaptive simulated annealing (ASA).